Spin-dependent transport properties of a chromium porphyrin-based molecular embedded between two graphene nanoribbon electrodes

Chen, Tong; Wang, Lingling; Li, Xiaofei; Luo, Kai-Wu; Xu, Liang; Li, Quan; Zhang, Xianghua

doi:10.1039/c4ra09279a

Cited by 28 publications

(25 citation statements)

References 50 publications

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“…When the edge spin of the electrode adopts FM coupling, spin-up and spindown bands are found to cross each other and run across the Fermi level, that is, ZGNR in the FM magnetic state displays metallic behavior, while for the edge AFM state, the electrode is a semiconductor with a band gap of 0.48 eV, which agrees well with the previous studies. 41,42 This explains why the transmission spectra of AFM-1 and AFM-3 configurations have an energy gap. The Mulliken population analysis shows that the total magnetic moment (MM) is about 2.91 μ B in the FM C 3 N junction.…”

Section: ■ Results and Discussionmentioning

confidence: 96%

Design of a Giant Magnetoresistance Device with High Spin Filter Efficiency

Gao

Liu

et al. 2021

J. Phys. Chem. C

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Molecular spintronics may boost the development of nanoscale devices with improved performance and enhanced functionality, which is very promising for the next generation of electronic devices. Here, we design a new type of spintronics device based on the novel 2D material C3N. Using nonequilibrium Green’s function in combination with the density functional theory, we systematically study the spin-dependent transport properties in four different magnetic configurations of the C3N junction, and the perfect spin filter efficiency and giant magnetoresistance effects are achieved. The calculated results clearly demonstrate that the transport properties of the C3N junction are sensitive to the magnetic configuration of the electrodes. The calculated spin-resolved transmission spectra of the proposed ferromagnetic coupling C3N junctions exhibit a robust spin filtering effect, where the conductance is mainly governed by the spin-down electrons. Under the small bias voltage, the transport properties are mainly determined by the spin-down channel and exhibit a large spin polarization. The conductance of three antiferromagnetic coupling states is nearly zero at the Fermi level. These theoretical results indicate that the novel 2D C3N monolayer is promising for molecular spintronics devices in the near future.

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Section: ■ Results and Discussionmentioning

confidence: 96%

Design of a Giant Magnetoresistance Device with High Spin Filter Efficiency

Gao

Liu

et al. 2021

J. Phys. Chem. C

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“…Organic molecular junction is going to become a promising candidate for the future application of spintronics devices due to its unique property. Recently, relevant experimental − and theoretical − works have been frequently reported on this issue. It is known that many particular effects can be observed in molecular junction devices, such as electronic switching, Kondo effect, spin crossover, rectifying, ,− dual spin-filtering, − spin-valve, , negative differential resistance (NDR), − magnetoresistance effect, , and so on.…”

Section: Introductionmentioning

confidence: 99%

“…Recently, relevant experimental − and theoretical − works have been frequently reported on this issue. It is known that many particular effects can be observed in molecular junction devices, such as electronic switching, Kondo effect, spin crossover, rectifying, ,− dual spin-filtering, − spin-valve, , negative differential resistance (NDR), − magnetoresistance effect, , and so on. However, to accurately reveal the corresponding mechanisms of overall complexes is still a big challenge, and the interpretation is dependent on many factors, such as overall crystal structure, spin configuration, positions of the terminal atoms on metal electrode surfaces, distance between the electrodes, and so forth. ,,, Especially, it is fundamentally important to choose suitable organic ligands with certain features, such as flexibility, appropriate angles, and versatile binding modes.…”

Section: Introductionmentioning

confidence: 99%

Spin-Resolved Transport Properties of a Pyridine-Linked Single Molecule Embedded between Zigzag-Edged Graphene Nanoribbon Electrodes

Cao

et al. 2016

J. Phys. Chem. C

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We study the spin-dependent electron transport through a junction consisting of a single pyridine-linked (PDL) molecule sandwiched between two zigzag-edged graphene nanoribbon (ZGNR) electrodes modulated by an external magnetic field, where 4,4′-bipyridine, 4,4′-vinylenedipyridine, and 4,4′-ethylenedipyridine molecules are considered, respectively. By using ab initio calculations based on the density functional theory combined with nonequilibrium Green’s function formalism, it is shown that the spin-charge transport can be modulated by performing different magnetic configuration in the ZGNR electrodes. Specifically, we demonstrate that the proposed PDL molecular junctions exhibit several interesting effects, including (dual) spin-filtering, rectifying, negative differential resistance (NDR), and magnetoresistance. For the junction consisting of a 4,4′-bipyridine molecule with proper magnetic configuration in the two ZGNRs, it is interesting to note that a perfect spin polarization with filtering efficiency up to 100% can be found, the maximum value of rectification ratio can reach up to 104, and the peak to valley ratio of NDR reach up to 328, respectively. Furthermore, the magnetoresistance ratio for this junction can also go up to 106%. Besides, the physical mechanisms for those phenomenons are revealed. The mechanisms are revealed and analyzed by the connection of these effects to the evolution of the frontier molecular orbital, the spin-resolved transmission spectrum associated with the local density of states around the Fermi level at zero bias, and the molecular projected self-consistent Hamiltonian.

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“…Moreover, more recent results indicated that graphene also represents a competitive candidate for designing high-performance spintronic devices. [18][19][20][21][22][23][24][25] On the other hand, similar to quasi-one-dimensional graphene segments, acenes are a class of polycyclic aromatic hydrocarbons (PAHS) with linearly fused benzene rings, also consisting of all-sp 2 carbons and hydrogens. We will hereafter refer to an acene molecule with n aromatic rings as an n-acene.…”

Section: Introductionmentioning

confidence: 99%

Spin transport properties in lower n-acene–graphene nanojunctions

Zou

Cui

Kong

et al. 2015

Phys. Chem. Chem. Phys.

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A series of n-acene-graphene (n = 3, 4, 5, 6) devices, in which n-acene molecules are sandwiched between two zigzag graphene nanoribbon (ZGNR) electrodes, are modeled through the spin polarized density functional theory combined with the non-equilibrium Green's function technique. Our theoretical results show that for n-acene molecules ranging from anthracene to hexacene, the spin-polarized electronic states near the Fermi level can be induced by the spin-polarized ZGNR electrodes, which strengthen gradually to facilitate the electronic transport. A nearly 100% spin filtering ratio and a dual-orientation spin-rectifying effect are observed in a wide range of bias voltage. Importantly, an over 8000% giant magnetoresistance is obtained in the low bias range from -0.1 V to +0.1 V. Moreover, negative differential resistance behaviors are detected in these devices. The potential mechanisms of these intriguing phenomena are proposed and these findings would be instructive for the design and synthesis of high-performance graphene-based spin-related devices.

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Spin-dependent transport properties of a chromium porphyrin-based molecular embedded between two graphene nanoribbon electrodes

Abstract: By using the nonequilibrium Green's function formalism combined with the density-functional theory, we present a theoretical study of the spin-dependent electron transport of a chromium porphyrin-based molecule device.

Cited by 28 publications

References 50 publications

Design of a Giant Magnetoresistance Device with High Spin Filter Efficiency

Design of a Giant Magnetoresistance Device with High Spin Filter Efficiency

Spin-Resolved Transport Properties of a Pyridine-Linked Single Molecule Embedded between Zigzag-Edged Graphene Nanoribbon Electrodes

Spin transport properties in lower n-acene–graphene nanojunctions

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